Bisandrographolide B
PubChem CID: 44575280
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| Compound Synonyms | bisandrographolide B, 4-((E)-2-(6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethenyl)-2-(6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-(2-(5-oxo-2H-furan-4-yl)ethyl)-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-2H-furan-5-one, 4-[(E)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2H-furan-5-one, CHEMBL503488 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(E)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2H-furan-5-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Is Pains | False |
| Molecular Formula | C40H56O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGWOHBUSDGJUAQ-MDZDMXLPSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Bisandrographolide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.398 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 664.398 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 664.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.396956000000001 |
| Inchi | InChI=1S/C40H56O8/c1-24-7-11-29-36(3,17-14-31(43)37(29,4)22-41)28(24)10-9-27-21-33(48-35(27)46)40(19-13-26-16-20-47-34(26)45)25(2)8-12-30-38(5,23-42)32(44)15-18-39(30,40)6/h9-10,16,21,28-33,41-44H,1-2,7-8,11-15,17-20,22-23H2,3-6H3/b10-9+ |
| Smiles | CC12CCC(C(C1CCC(=C)C2/C=C/C3=CC(OC3=O)C4(C(=C)CCC5C4(CCC(C5(C)CO)O)C)CCC6=CCOC6=O)(C)CO)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients